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xi-Norepinephrine (FDB016812)

Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2019-11-26 03:13:49 UTC
Primary IDFDB016812
Secondary Accession Numbers
  • FDB000895
Chemical Information
FooDB Namexi-Norepinephrine
Descriptionxi-Norepinephrine, also known as noradrenalina, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. xi-Norepinephrine is a very strong basic compound (based on its pKa). xi-Norepinephrine has been detected, but not quantified in, several different foods, such as alcoholic beverages, citrus, fruits, green vegetables, and potato. This could make XI-norepinephrine a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility12.5 g/LALOGPS
logP-1.4ALOGPS
logP-0.68ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)8.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.71 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.46 m³·mol⁻¹ChemAxon
Polarizability16.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H11NO3
IUPAC name4-(2-amino-1-hydroxyethyl)benzene-1,2-diol
InChI IdentifierInChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
InChI KeySFLSHLFXELFNJZ-UHFFFAOYSA-N
Isomeric SMILESNCC(O)C1=CC(O)=C(O)C=C1
Average Molecular Weight169.1778
Monoisotopic Molecular Weight169.073893223
Classification
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Organic nitrogen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.80%; H 6.55%; N 8.28%; O 28.37%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(R)-Norepinephrine, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-7c276dc87ffc587a13a2Spectrum
GC-MS(R)-Norepinephrine, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-7c276dc87ffc587a13a2Spectrum
Predicted GC-MS(R)-Norepinephrine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9700000000-f689a79fc40dd7d610c9Spectrum
Predicted GC-MS(R)-Norepinephrine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-8079000000-9a53f611d3693ebb51c1Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0900000000-3d6d08077184bc7a41e22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0900000000-470ddb022c86b9ee2fdc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgr-7900000000-c1bd5e2d31685ca3b0c12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-9eabcf1f0c800fc62a372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gi9-0900000000-2ff1cb280b5fe52546892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-c16efed37585b9aac58a2016-08-03View Spectrum
NMRNot Available
ChemSpider ID926
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID951
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37685
CRC / DFC (Dictionary of Food Compounds) IDBLS56-O:KTJ86-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference